N-(4-((4-((2-acetamidophenyl)amino)-5-chloropyrimidin-2-yl)amino)-3-methoxyphenyl)piperidine-1-carboxamide

ID: ALA4483504

Chembl Id: CHEMBL4483504

PubChem CID: 155540597

Max Phase: Preclinical

Molecular Formula: C25H28ClN7O3

Molecular Weight: 510.00

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(NC(=O)N2CCCCC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2NC(C)=O)n1

Standard InChI:  InChI=1S/C25H28ClN7O3/c1-16(34)28-19-8-4-5-9-20(19)30-23-18(26)15-27-24(32-23)31-21-11-10-17(14-22(21)36-2)29-25(35)33-12-6-3-7-13-33/h4-5,8-11,14-15H,3,6-7,12-13H2,1-2H3,(H,28,34)(H,29,35)(H2,27,30,31,32)

Standard InChI Key:  QXABTHWMFJHQFG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4483504

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 510.00

Molecular Weight (Monoisotopic): 509.1942

AlogP: 5.60

#Rotatable Bonds: 7

Polar Surface Area: 120.51

Molecular Species: NEUTRAL

HBA: 7

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.66

CX Basic pKa: 3.19

CX LogP: 4.09

CX LogD: 4.09

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.33

Np Likeness Score: -1.65

References

1. Lei H, Jia F, Cao M, Wang J, Guo M, Zhu M, Zuo D, Zhai X..  (2019)  An exploration of solvent-front region high affinity moiety leading to novel potent ALK & ROS1 dual inhibitors with mutant-combating effects.,  27  (20): [PMID:31492532] [10.1016/j.bmc.2019.115051]

Source

Source(1):

• Scientific Literature